1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C24H22F4N8O3S — CID 118640654

About 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 118640654) has the molecular formula C24H22F4N8O3S and a molecular weight of 578.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• PubChem CID: 118640654
• Molecular Formula: C24H22F4N8O3S
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.15
• IUPAC Name: 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
• SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1
• InChI: InChI=1S/C24H22F4N8O3S/c25-16(13-36-14-19(32-35-36)22(38)30-12-17-5-1-2-9-29-17)7-8-21-33-34-23(40-21)31-20(37)11-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13H2,(H,30,38)(H,31,34,37)
• InChIKey: MSAGLAIJVBBNFB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 118640654) is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1.

What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

The InChIKey is MSAGLAIJVBBNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O3S/c25-16(13-36-14-19(32-35-36)22(38)30-12-17-5-1-2-9-29-17)7-8-21-33-34-23(40-21)31-20(37)11-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13H2,(H,30,38)(H,31,34,37).

What are the key properties of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?

1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118640654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).